Nickel is a metal which is widely distributed in nature; and it is found in animals, plants, and soil. The density functional theory (DFT) simulation tools were employed to investigate energies, magnetization and geometrical ...

In this thesis the first principle calculation of tungsten disulfide (WS2) is investigated with density functional theory (DFT) using Quantum Espresso package. Our study is based on Density Functional Theory (DFT) with ...

In this thesis the Structural and electronic properties of Cuprous Oxide (Cu2O) is investigated with density functional theory (DFT) using Quantum Espresso package. Our study is based on Density Functional Theory (DFT) ...

In this thesis the structural and electronic properties of hexagonal wurtizite zinc oxide (ZnO) is investigated with density functional theory (DFT)+U using Quantum Espresso package. Our study is based on Density Functional ...